Publications, Klaus Ruedenberg
(1) On the
Theory of Strong Coupling between Nucleons and Pseudovector Mesons,
K. Ruedenberg, Helvetica Physica Acta, 24, 89-136 (1951).
(2) A Mobile Electron Model for Aromatic Molecules, K. Ruedenberg
and R. G. Parr, J. Chem. Phys., 19, 1268-1271 (1951).
(3) A Study of the Two-Center Exchange Integrals in Molecular
Problems, K. Ruedenberg, J. Chem. Phys., 19, 1459-1477 (1951).
(4) A Note on the Three- and Four-Center Integrals in Molecular
Problems, K. Ruedenberg, J. Chem. Phys., 19, 1433 (1951)
(5) Free-Electron Network Model for Conjugated Systems. I. Theory,
K. Ruedenberg and C. W. Scherr, J. Chem. Phys., 21, 1565-1581
(1953).
(6) Free-Electron Network Model for Conjugated Systems. V. Theoretical
Equivalence with the LCAO MO Model, K. Ruedenberg, J. Chem. Phys.,
22, 1878-1895 (1954).
(7) A Study of the Two-Center Hybrid Integrals and a Unified Treatment
of the Hybrid, Coulomb, and One-Electron Integrals, K. Ruedenberg,
C. C. J. Roothaan and W. Jaunzemis, J. Chem. Phys., 24, 201-220
(1956).
(8) Electronic Interaction in the Free-Electron Network Model
for Conjugated Systems. I. Theory, N. S. Ham and K. Ruedenberg,
J. Chem. Phys., 25, 1-13 (1956).
(9) Electronic Interaction in the Free-Electron Network Model
for Conjugated Systems. II. Spectra of Aromatic Hydrocarbons,
N. S. Ham and K. Ruedenberg, J. Chem. Phys., 25, 13-26 (1956).
(10) Energy Levels, Atom Populations, Bond Populations in the
LCAO MO Model and in the FE MO Model. A Quantitative Analysis,
N. S. Ham and K. Ruedenberg, J. Chem. Phys., 29, 1199-1214 (1958).
(11) Mobile Bond Orders in Conjugated Systems, N. S. Ham and K.
Ruedenberg, J. Chem. Phys., 29, 1215-1222 (1958).
(12) Theorem on the Mobile Bond Orders of Alternant Conjugated
Systems, K. Ruedenberg, J. Chem. Phys., 29, 1232-1234 (1958).
(13) Boulder Conference on Molecular Quantum Mechanics, K. Ruedenberg,
Physics Today, 13, 5, 34-36 (1960).
(14) Spectral Characteristics of Several Series of More Unusual
Aromatic Hydrocarbons, E. Miller Layton, Jr., J. Mol. Spectroscopy
5, 181-197 (1960). Under direction of K. Ruedenberg.
(15) Quantum Mechanics of Mobile Electrons in Conjugated Bond
Systems. I. General Analysis of the Tight-Binding Approximation,
K. Ruedenberg, J. Chem. Phys., 34, 1861-1878 (1961).
(16) Quantum Mechanics of Mobile Electrons in Conjugated Bond
Systems. II. Augmented Tight-Binding Approximation, K. Ruedenberg,
J. Chem. Phys., 34, 1878-1884 (1961).
(17) Quantum Mechanics of Mobile Electrons in Conjugated Bond
Systems. III. Topological Matrix as Generatrix of Bond Orders,
K. Ruedenberg, J. Chem. Phys., 34, 1884-1892 (1961).
(18) Quantum Mechanics of Mobile Electrons in Conjugated Bond
Systems. IV. Integral Formulas, K. Ruedenberg, J. Chem. Phys.,
34, 1892-1897 (1961)
(19) Quantum Mechanics of Mobile Electrons in Conjugated Bond
Systems. V. Empirical Determination of Integrals between Carbon
Atomic Orbitals from Experimental Data on Benzene, K. Ruedenberg
and E. M. Layton, Jr., J. Chem. Phys., 34, 1897-1907 (1961).
(20) Quantum Mechanics of Mobile Electrons in Conjugated Bond
Systems. VI. Theoretical Evaluation of Energy Contributions, K.
Ruedenberg, J. Chem. Phys., 34, 1907-1917 (1961).
(21) The Physical Nature of the Chemical Bond. An Interpretation
of Cohesion in Polyatomic Many-Electron Systems, K. Ruedenberg,
Revs. Modern Phys., 34, 326-376 (1962).
(22) Ligand Field Theory of Square-Planar Platinum(II) Complexes,
R. F. Fenske, D. S. Martin and K. Ruedenberg, Inorganic Chem.,
1, 441-452 (1962).
(23) Electronic Structure and Spectra of Conjugated Hydrocarbons,
R. L. Hummel and K. Ruedenberg, J. Phys. Chem., 66, 2334-2359
(1962).
(24) Calculation on Electronic Spectra of Catacondensed and Pericondensed
Aromatic Hydrocarbons, R. L. Hummel and K. Ruedenberg, USAEC Research
and Development Report, No. IS-450 (Office of Technical Services,
U.S. Department of Commerce, Washington, D.C., 1964).
(25) Localized Atomic and Molecular Orbitals, C. Edmiston and
K. Ruedenberg, Revs. Modern Phys., 35, 457-465 (1963).
(26)
Two-Center Electron Interaction Energies, K. Ruedenberg, in "Molecular
Orbitals in Chemistry, Physics and Biology". Edited by P.
O. Löwdin and B. Pullman (Academic Press, 1964) pp. 215-225.
(27) Hindered Rotation, Hellmann-Feynman Theorem, and Localized
Molecular Orbitals, K. Ruedenberg, J. Chem. Phys., 41, 588 (1964).
(28) Chemical Binding in the Water Molecule, C. Edmiston and K.
Ruedenberg, J. Phys. Chem., 68, 1628-1653 (1964).
(29) Chemical Binding in Diatomic Hydrides, E. M. Layton, Jr.
and K. Ruedenberg, J. Phys. Chem., 68, 1654-1676 (1964).
(30) Chemical Binding in Homonuclear Diatomics, R. R. Rue and
K. Ruedenberg, J. Phys. Chem., 68, 1676-1704 (1964).
(31) Deviations from the Virial Relationship in Many-Centered
Variational Functions, Allen L. Wasserman, J. Chem. Phys. 40,
1812-1814 (1964). Under direction of K. Ruedenberg.
(32) Free-Electron Network for Conjugated Systems. VII. A Note
on the Joint Condition, K. Ruedenberg, in "Free-Electron
Theory of Conjugated Molecules" (Wiley and Sons, 1964) Section
8.
(33) Book: "Free-Electron Theory of Conjugated Molecules"
by J. R. Platt, K. Ruedenberg, C. W. Scherr, N. S. Ham, H. Labhart
and W. Lichten (Wiley, 1964). (Contains items No. 5,6,8,9,10,11,12,16,30
of present publication list).
(34) Book: "The Physical Nature of the Chemical Bond"
by K. Ruedenberg (MIR Publishing House, Moscow, 1964). (Unauthorized
paperback edition of unauthorized Russian translation of item
No. 20 of present publication list).
(35) Three-Dimensional and One-Dimensional Free-Electron Molecular
Orbitals, R. L. Hummel and K. Ruedenberg, Istanbul Lectures on
Quantum Chemistry, Edited by O. Sinanoglu (Academic Press 1965)
Vol. 1, p. 113-123.
(36) Localized Self-Consistent-Field Orbitals in Atoms and Molecules,
K. Ruedenberg, Istanbul Lectures on Quantum Chemistry, Edited
by O. Sinanoglu (Academic Press, 1965) Vol. 1, p. 85-100.
(37) Localized Atomic and Molecular Orbitals. II, C. Edmiston
and K. Ruedenberg, J. Chem. Phys., 43, S97-S115 (1965).
(38) Electron Correlation and Electron Pair Wavefunction for the
Beryllium Atom, K. Miller and K. Ruedenberg, J. Chem. Phys., 43,
S88-S90 (1965).
(39) Overlap Integrals between Atomic Orbitals, K. Ruedenberg,
K. Oohata and D. Wilson, J. Math. Phys., 7, 539-546 (1966).
(40) Two-Center Coulomb Integrals between Atomic Orbitals, Kiyosi
Oohata and Klaus Ruedenberg, J. Math. Phys., 7, 547-559 (1966).
(41) Localized Atomic and Molecular Orbitals. III, C. Edmiston
and K. Ruedenberg, Quantum Theory of Atoms, Molecules and the
Solid State (P. O. Löwdin, Editor, Academic Press, 1966)
p. 263-280.
(42) Robert S. Mulliken, Nobelpreisträger für Chemie
1966, Klaus Ruedenberg, Neue Zürcher Zeitung, Vol. 187, No.
4937, p. 1 (November 16, 1966).
(43) Bipolare Entwicklungen, Fourier Transformation und Molekulare
Mehrzentren-Integrale, K. Ruedenberg, Theor. Chim. Acta, 7, 359-366
(1967).
(44) Two-Center Hybrid Integrals between Slater-Type Atomic Orbitals,
R. E. Christoffersen and K. Ruedenberg, J. Chem. Phys., 47, 1855-1856
(1967).
(45) Electron Correlation and Separated Pair Approximation in
Beryllium-like Atomic Systems, K. J. Miller and K. Ruedenberg,
J. Chem. Phys., 48, 3414-3443 (1968).
(46) Electron Correlation and the Augmented Separated Pair Approximation,
K. J. Miller and K. Ruedenberg, J. Chem, Phys., 48, 3444-3449
(1968).
(47) Electron Correlation and Augmented Separated Pair Approximation
in Beryllium-like Atomic Systems, K. J. Miller and K. Ruedenberg,
J. Chem. Phys., 48, 3450-3464 (1968).
(48) Analysis and Evaluation of Two-Center Hybrid Integrals over
Slater-Type Atomic Orbitals, R. E. Christoffersen and K. Ruedenberg,
J. Chem. Phys., 49, 4285-4292 (1968).
(49) Atomic Orbital Overlap Integrals, D. M. Silver and K. Ruedenberg,
J. Chem. Phys., 49, 4301-4305 (1968).
(50) Coulomb Integrals between Slater-Type Atomic Orbitals, D.
M. Silver and K. Ruedenberg, J. Chem. Phys., 49, 4306-4311 (1968).
(51) A New Form of the Bipolar Expansion and Molecular Multicenter
Integrals, L. S. Salmon, F. W. Birss, K. Ruedenberg, J. Chem.
Phys., 49, 4293-4300 (1968).
(52) Two-Centered Coulomb and Hybrid Integrals, K. J. Miller,
J. Math. Phys. 9, 1292-1294 (1968). Under supervision of K. Ruedenberg.
(53) Accurate Correlations between Rotational and Vibrational
Spectroscopic Constants in Diatomic Molecules, G. V. Calder and
K. Ruedenberg, J. Chem. Phys., 49, 5399-5415 (1968).
(54)
Two-Center Exchange Integrals between Slater-Type Atomic Orbitals,
E. L. Mehler and K. Ruedenberg, J. Chem. Phys., 50, 2575-2580
(1969).
(55) Compact Natural Orbital Expansions of the Helium Ground State,
N. Cressy, K. J. Miller and K. Ruedenberg, Intern. Journal of
Quantum Chemistry, 3, 107-113 (1969).
(56) Expansion of r12 and r12-1
in Terms of Analytical Functions, N. Cressy and K. Ruedenberg,
Intern. Journal of Quantum Chemistry, 3, 493-501 (1969).
(57) Natural Orbital Expansion of Interacting Geminals, D. M.
Silver, J. Chem. Phys. 50, 5108-5116 (1969). Under supervision
of K. Ruedenberg.
(58) Energy Localization of Approximate Localized Orbitals, W.
England and M. S. Gordon, J. Am. Chem. Soc. 91, 6864-6866 (1969).
Under supervision of K. Ruedenberg.
(59) Poly-Polar Expansions for Regular and Irregular Spherical
Harmonics in Molecules, Otto Steinborn, Chemical Physics Letters
3, 671-676 (1969). Under direction of K. Ruedenberg.
(60) Influence of Long Range Coulombic Interactions on Binding
Energy Curves of Molecular Ions, M. J. Feinberg, Theoretica Chimica
Acta 19, 109-120 (1970). Under supervision of K. Ruedenberg.
(61) The Origin of Binding and Antibinding in the Hydrogen Molecule
Ion, M. J. Feinberg, K. Ruedenberg and E. Mehler, Advances in
Quantum Chemistry, (P. O. Löwdin, Editor) Vol. 5, pp. 27-98
(Academic Press, 1970).
(62) Electron Correlation and Separated Pair Approximation in
Diatomic Molecules. I. Theory, D. M. Silver, E. L. Mehler, and
K. Ruedenberg, J. Chem. Phys., 52, 1174-1180 (1970).
(63) Electron Correlation and Separated Pair Approximation in
Diatomic Molecules. II. Lythium Hydride and Boron Hydride, E.
L. Mehler, K. Ruedenberg and D. M. Silver, J. Chem. Phys., 52,
1181-1205 (1970).
(64) Electron Correlation and Separated Pair Approximation in
Diatomic Molecules. III. Imidogen, D. M. Silver, K. Ruedenberg
and E. L. Mehler, J. Chem. Phys., 52, 1206-1277 (1970).
(65) Parametrization of an Orthogonal Matrix, R. Raffenetti and
K. Ruedenberg, Int. J. Quantum Chemistry, 3S, 625-634 (1970).
(66) Continuous Degeneracy and Energy Localization of Molecular
Orbitals, W. England, Int. Journ. Quantum Chemistry 5, 683-697
(1971). Under supervision of K. Ruedenberg.
(67) Localized Charge Distributions. I. General Theory, Energy
Partitioning and the Internal Rotation Barrier in Ethane, W. England
and M. S. Gordon, J. Am. Chem. Soc. 93, 4649-4657 (1971). Under
supervision of K. Ruedenberg.
(68) Paradoxical Role of the Kinetic Energy Operator in the Formation
of the Covalent Bond, M. J. Feinberg and K. Ruedenberg, J. Chem.
Phys., 54, 1495-1511 (1971).
(69) Translation of Slater-Type Atomic Orbitals, W. England and
K. Ruedenberg, J. Chem. Phys., 54, 2291 (1971).
(70) Numerical Analysis and Evaluation of Normalized Repeated
Integrals of the Error Function and Related Functions, R. D. Bardo
and K. Ruedenberg, J. of Computational Physics, 8, 167-174 (1971).
(71) Localized Molecular Orbitals: A Bridge between Chemical Intuition
and Molecular Quantum Mechanics, W. England, L. S. Salmon and
K. Ruedenberg, Fortschritte der Chemischen Forschung, 23, 31-123
(1971).
(72) Localized pi-Orbitals, Pauling Bond Orders and the Origin
of Aromatic Stability, W. England and K. Ruedenberg, Theoretica
Chimica Acta, 22, 196-213 (1971).
(73) The Heteropolar One-Electron Bond, M. J. Feinberg and K.
Ruedenberg, J. Chem. Phys., 55, 5804-5818 (1971).
(74) Expectation Values of Many-Fermion Spin Eigenstates, K. Ruedenberg,
Phys. Rev. Letters, 27, 1105-1108 (1971).
(75)
One-Center Coulomb, Two-Center Hybrid and Two-Center Coulomb Integrals
for Slater-Transform-Preuss Atomic Orbitals, W. England, Int.
Journ. Quantum Chemistry, 6, 509-518 (1972). Under supervision
of K. Ruedenberg.
(76) Localized Charge Distributions. II. An Interpretation of
the Barriers to Internal Rotation in H2O2,
W. England and M. S. Gordon, J. Am. Chem. Soc. 94, 4818-4823 (1972).
Under supervision of K. Ruedenberg.
(77) Localized Charge Distributions. III. Transferability and
Trends of CH Moments and Energies in Acyclic Hydrocarbons, M.
S. Gordon and W. England, J. Am. Chem. Soc. 94, 5168-5178 (1972).
Under supervision of K. Ruedenberg.
(78) Localized Charge Distributions. IV. The Internal Rotation
Barrier in Borazene, M. S. Gordon and W. England, Chemical Physics
Letters 15, 59-64 (1972). Under supervision of K. Ruedenberg.
(79) Quadrupolar Expansion for r12-1, L.
S. Salmon and K. Ruedenberg, Int. Journ. Quantum Chemistry, 6,
347-352 (1972).
(80) An Expansion for Four-Center Integrals over Slater-Type Atomic
Orbitals, L. S. Salmon and K. Ruedenberg, Int. Journ. Quantum
Chemistry, 6, 353-366 (1972).
(81) Generalization of Euler Angles to N-Dimensional Orthogonal
Matrices, David K. Hoffman, Richard C. Raffenetti and K. Ruedenberg,
J. Mathem. Phys., 13, 528-532 (1972).
(82) Matrix Elements and Density Matrices for Many-Electron Spin
Eigenstates Built from Orthonormal Orbitals, K. Ruedenberg and
R. D. Poshusta, Advances in Quantum Chemistry (P. O. Löwdin,
Editor) Vol 6, pp. 267-298 (Academic Press, 1972).
(83) Molecular One-Electron Integrals over Slater-Type Atomic
Orbitals and Irregular Solid Spherical Harmonics, E. O. Steinborn
and K. Ruedenberg, Int. Journ. Quantum Chemistry, 6, 413-438 (1972).
(84) Many-Electron Wavefunctions Expanded in Spin-Adapted Antisymmetrized
Products and Their Expectation Values, W. I. Salmon and K. Ruedenberg,
J. Chem. Phys, 57, 2776-2786 (1972).
(85) Implementing the SAAP Formalism I. Serber-Type Spin Eigenfunctions
by Direct Diagonalization, W. I. Salmon, K. Ruedenberg, and L.
M. Cheung, J. Chem. Phys., 57, 2787-2790 (1972).
(86) Implementing the SAAP Formalism II. Simultaneous Eigenfunctions
of L2 and S2 by Direct Diagonalization, W. I. Salmon and K. Ruedenberg,
J. Chem. Phys., 57, 2791-2793 (1972).
(87) Even-Tempered Atomic Orbitals II. Atomic Self-Consistent-Field
Wave Functions in Terms of Even-Tempered Exponential Bases, R.
C. Raffenetti, J. Chem. Phys., 59, 5936-5950 (1973). Under supervision
of K. Ruedenberg.
(88) Convergence of the Completely Separated Bipolar Expansion
of r12-1, L. S. Salmon, Int. J. Quantum
Chemistry 7, 411-424 (1973). Under supervision of K. Ruedenberg.
(89) Localized Charge Distributions V. The Internal Rotation Barriers
in Methylamine, Methyl Alcohol, Propene and Acetaldehyde, M. S.
Gordon and W. England, J. Am. Chem. Soc., 95, 1753-1760 (1973).
Under supervision of K. Ruedenberg.
(90) First Order Scheme for Energy Localization, W. England, J.
Chem. Phys., 58, 5182 (1973). Under supervision of K. Ruedenberg.
(91) Rotation and Translation of Regular and Irregular Solid Spherical
Harmonics, E. O. Steinborn and K. Ruedenberg, Advances in Quantum
Chemistry (P. O. Löwdin, Editor) Vol. 7, 1-81 (1973).
(92) Molecular Integrals between Real and between Complex Spherical
Harmonics, E. O. Steinborn and K. Ruedenberg, Advances in Quantum
Chemistry (P. O. Löwdin, Editor) Vol. 7, 83-112 (1973).
(93) Description of Molecules in Terms of Localized Orbitals,
K. Ruedenberg, Computational Methods for Large Molecules and Localized
States in Solids (F. Herman, A. D. McLean, and R. K. Nesbet, Editors;
Plenum Press, New York and London, 1973) p. 149-156.
(94) Even-Tempered Orbital Bases for Atoms and Molecules, K. Ruedenberg,
R. C. Raffenetti, R. D. Bardo, Proceedings of the 1972 Boulder
Summer Research Conference on Theoretical Chemistry, (Ed. D. W.
Smith, Wiley, N. Y., 1973) p. 164.
(95) Nonorthogonal Atomic Self-Consistent-Field Orbitals, R. C.
Raffenetti and K. Ruedenberg, J. Chem. Phys., 59, 5950-5955 (1973).
(96) Even-Tempered Atomic Orbitals III. Economic Deployment of
Gaussian Primitives in Expanding Atomic SCF Orbitals, R. D. Bardo
and K. Ruedenberg, J. Chem. Phys., 59, 5956-5965 (1973).
(97) Even-Tempered Atomic Orbitals IV. Atomic Orbital Bases with
Pseudo-Scaling Capability for Molecular Calculations, R. D. Bardo
and K. Ruedenberg, J. Chem. Phys., 59, 5966-5977 (1973).
(98) Even-Tempered Atomic Orbitals V. SCF Calculations of Trialkali
Ions with Pseudo-scaled Non-Orthogonal Bases, R. C. Raffenetti
and K. Ruedenberg, J. Chem. Phys., 59, 5978-5991 (1973).
(99) Even-Tempered Exponential Representations of Atomic Self-Consistent-Field
Wavefunctions, R. C. Raffenetti and K. Ruedenberg, USAEC Research
and Development Report No. 1S 3195, Ames Laboratory, USAEC, Iowa
State University, September 1973.
(100) Why is the Delocalization Energy Negative and Why is it
Proportional to the Number of Double Bonds? W. England and K.
Ruedenberg, J. Am. Chem. Soc., 95, 8769-8775 (1973).
(101)
Even-Tempered Atomic Orbitals VI. Optimal Orbital Exponents and
Optimal Orbital Contractions of Gaussian Primitives for Hydrogen,
Carbon and Oxygen in Molecules, R. D. Bardo and K. Ruedenberg,
J. Chem. Phys., 60, 918-931 (1974).
(102) Even-Tempered Atomic Orbitals VII. Theoretical Equilibrium
Geometries and Reaction Energies for Carbon Suboxyde and Other
Molecules Containing Carbon, Oxygen and Hydrogen, R. D. Bardo
and K. Ruedenberg, J. Chem. Phys., 60, 932-936 (1974).
(103) Genealogical Spin Eigenfunctions and Antisymmetric Many-Electron
Wavefunctions Generated Directly from Young Diagrams, W. I. Salmon,
Advances in Quantum Chemistry (P. O. Löwdin, Editor) Vol.
8, pp. 37-93 (Academic Press, 1974). Under supervision of K. Ruedenberg.
(104) Pictorial Representation of Three-Dimensional Distributions
Through a Perspective View of Contour Diagrams in a Set of Parallel
Planes, M. G. Dombek, J. J. Donn, K. R. Sundberg, K. Ruedenberg,
USAEC Research and Development Report IS 3329, Ames. Laboratory,
USAEC, Iowa State University, 1974.
(105) Potential Energy Curve of the Cis-Trans-Isomerization of
Glyoxal, K. R. Sundberg and L. M. Cheung, Chem. Phys. Letters
29, 93-97 (1974). Under supervision of K. Ruedenberg.
(106) Transferable Localized Molecular Orbitals for Acyclic Hydrocarbons,
W. England, M. S. Gordon and K. Ruedenberg, Theor. Chim. Acta,
37, 177-216 (1975).
(107) The Nature of the Chemical Bond, An Energetic View, K. Ruedenberg
in "Localization and Delocalization in Quantum Chemistry"
(R. Daudel, Editor) Vol. 1, 222-245 (D. Reidel Publ. Co., Dordrecht,
Holland, 1975).
(108) MCSCF Studies of Chemical Reactions I. Natural Reaction
Orbitals and Localized Reaction Orbitals, K. Ruedenberg and K.
Sundberg in "Quantum Science" (J. L. Calais, O. Goscinski,
J. Linderberg, Y. Öhrn, Eds.) pp. 505-515 (Plenum Publ. Co.
N.Y. 1976).
(109) Approximate Relation between SCF Orbital Energies and Total
SCF Energy, K. Ruedenberg, J. Chem. Phys., 66, 375 (1977).
(110) Molecular Orbital Bonding Concepts in Polyatomic Molecules:
A Novel Pictorial Approach, D. K. Hoffman, K. Ruedenberg, J. G.
Verkade in Structure and Bonding, 33, 57-96 (1977).
(111) A Novel Pictorial Approach to Teach MO Bonding Concepts
in Polyatomic Molecules, D. K. Hoffman, K. Ruedenberg, J. G. Verkade,
J. Chem. Ed., 54, 590-595 (1977).
(112) Beauty, Truth and Life, K. Ruedenberg, in "Changing
Scene Highlights," Ames Laboratory, U.S. Department of Energy,
Iowa State University, III, 53 (1977).
(113) Dimerization of Carbene to Ethylene, L. M. Cheung, K. R.
Sundberg, K. Ruedenberg, J. Am. Chem. Soc. (Communication) 100,
8024 (1978).
(114) Determination of Orbitals and Selection of Configurations
Through the Method of the Full Optimized Reaction Space, K. Ruedenberg
in "Report on the NRCC 1978 Workshop on Post-Hartree-Fock
Quantum Chemistry", pp. 46-64 (Lawrence Berkeley Laboratory,
Univ. of California, Report LBL 8233, UC4, CONF 780883; 1979).
(115) MCSCF Optimization Through Combined Use of Natural Orbitals
and the Brillouin-Levy-Berthier Theorem, K. Ruedenberg, L. M.
Cheung, S. T. Elbert, Int. J. Quantum Chemistry, 16, 1069-1101
(1979).
(116) Electronic Rearrangements During Chemical Reactions II.
Planar Dissociation of Ethylene, L. M. Cheung, K. R. Sundberg,
K. Ruedenberg, Intern. J. of Quantum Chemistry, 16, 1103-1137
(1979).
(117) Systematic Approach to Extended Even-tempered Orbital Bases
for Atomic and Molecular Calculations, D. F. Feller and K. Ruedenberg,
Theor. Chim. Acta, 52, 231-251 (1979).
(118) Effective Convergence to Complete Orbital Bases and to the
Atomic Hartree-Fock Limit through Systematic Sequences of Gaussian
Primitives, M. W. Schmidt and K. Ruedenberg, J. Chem. Phys., 71,
3951-3962 (1979).
(119) MCSCF Optimization through Iterative CI Calculations in
the Single Excitation Space and MCSCF Wave Functions in the Full
Reaction Space, K. Ruedenberg, on pp. 51-57 of the "Proceedings
of the NRCC Workshop on Recent Developments of Multiconfiguration
Hartree-Fock Methods of July 15-17 at Texas A&M University".
(Lawrence Berkeley Laboratory, Univ. of California, 1981).
(120) The Sudden Polarization Effect: MCSCF Calculations on Planar
and 90° Twisted Methylenecyclopropane, R. P. Johnson and M.
W. Schmidt, J. Am. Chem. Soc. 103, 3244-3249 (1981). Under supervision
of K. Ruedenberg.
(121) Are Atoms Intrinsic to Molecular Wave Functions? I. The
FORS Model, K. Ruedenberg, M. W. Schmidt, M. M. Gilbert, S. T.
Elbert, Chemical Physics, 71, 41-49 (1982).
(122) Are Atoms Intrinsic to Molecular Electronic Wave Functions?
II. Analysis of FORS Orbitals, K. Ruedenberg, M. W. Schmidt, M.
Gilbert, Chemical Physics, 71, 51-64 (1982).
(123) Are Atoms Intrinsic to Molecular Electronic Wave Functions?
III. Analysis of FORS Configurations, K. Ruedenberg, M. W. Schmidt,
M. Gilbert, S. T. Elbert, Chemical Physics, 71, 65-78 (1982).
(124) Concerted Dihydrogen Exchange between Ethane and Ethylene.
SCF and FORS Calculations of the Barrier, D. F. Feller, M. W.
Schmidt, K. Ruedenberg, J. Am. Chem. Soc. 104, 960-967 (1982).
(125) Small Ring Cyclic Allenes: An ab-initio Study of the Structure
of 1,2 Cyclohexadiene, M. W. Schmidt, R. O. Angus, R. P. Johnson,
J. Am. Chem. Soc. 104, 6838 (1982). Under supervision of K. Ruedenberg.
(126)
Polarized Nonvertical Excited States: FORS MCSCF and CI Study
of Torsion and Bending in Allene, B. Lam and R. P. Johnson, J.
Am. Chem. Soc. 105, 7479 (1983). Under supervision of K. Ruedenberg.
(127) Intra-Atomic Correlation Correction in the FORS Model, M.
T. B. Lam, M. W. Schmidt, K. Ruedenberg, J. Phys. Chem., 89, 2221-2235
(1985).
(128) Chemical Binding and Electron Correlation in Diatomic Molecules
as Described by the FORS Model and the FORS-IACC Model, M. W.
Schmidt, M.T.B. Lam, S. T. Elbert, K. Ruedenberg, Theor. Chim.
Acta, 68, 69-86 (1985).
(129) Representation of Three-Dimensional Electron Distributions
Through A Perspective View of Contour Diagrams in a Set of Parallel
Planes, M. M. Gilbert, J. J. Donn, M. Peirce, K. R. Sundberg,
K. Ruedenberg, J. Computational Chemistry, 6, 209-215 (1985).
(130) Electron Difference Densities and Chemical Binding, P. Valtazanos,
W. H. E. Schwarz and K. Ruedenberg, Theoretica Chimica Acta, 68,
471-506 (1985).
(131) Small Ring Cyclic Cumulenes: Theoretical Studies of the
Structure and Barrier to Inversion in Cyclic Allenes, R. O. Angus,
M. W. Schmidt, R. P. Johnson, J. Am. Chem. Soc. 107, 532-537 (1985).
Under supervision of K. Ruedenberg.
(132) A Chemically Useful Definition of Electron Difference Densities,
W. H. E. Schwarz, L. Mensching, P. Valtazanos, W. von Niessen,
Int. J. Quantum Chem., 29, 909-914 (1986). Under supervision of
K. Ruedenberg.
(133) Gradient Extremals, D. K. Hoffman, R. S. Nord, K. Ruedenberg.
Theor. Chim. Acta, 69, 265-279 (1986).
(134) Bifurcations and Transition States, K. Ruedenberg and P.
Valtazanos, Theoretica Chimica Acta, 69, 281-307 (1986).
(135) Ring Opening of Cyclopropylidenes to Allenes: Reactions
with Bifurcating Transition Regions, Free Internal Motions, Steric
Hindrances and Long-Range Dipolar Interactions, P. Valtazanos,
S. T. Elbert, K. Ruedenberg, J. Am. Chem. Soc., 108, 3147-3148
(1986) (Comm. to the Editor).
(136) Generation of a Full Active Configuration Space in Terms
of Symmetry- and Spin-Adapted Antisymmetrized Orbital Products,
M. T. B. Lam, S. T. Elbert and K. Ruedenberg, Intern. J. Quantum
Chem. 31, 489-505 (1987).
(137) X-Ray Diffraction, Electron Densities and Chemical Bonding,
W. H. E. Schwarz, L. Mensching, K. Ruedenberg, R. Jacobson, L.
L. Miller, Portgal, Phys. 19, 185-189 (1988).
(138) International Evaluation of Theoretical Chemistry in Sweden,
A. D. Buckingham, R. Manne, J. S. Rowlinson, K. Ruedenberg, A.
Warshel, B. Nordén; Swedish Natural Science Research Council,
1988.
(139) Chemical Deformation Densities. I. Formulation and Quantitative
Determination, W. H. E. Schwarz, K. Ruedenberg, L. Mensching,
J. Am. Chem. Soc., 111, 6926-6933 (1989).
(140) Chemical Deformation Densities. II. Small Molecules, L.
Mensching, W. von Niessen, P. Valtazanos, K. Ruedenberg, W. H.
E. Schwarz, J. Am. Chem. Soc., 111, 6933-6941 (1989).
(141) Electron Densities, Deformation Densities, and Chemical
Bonding, W. H. E. Schwarz, L. Mensching, K. Ruedenberg, L. L.
Miller, P. Valtazanos, W. von Niessen, R. A. Jacobson, Angew.
Chem. 101, 605 (1989) and Intl. Ed. 28, 597-600 (1989).
(142) Nonspherical Atom Densities and Chemical Deformation Densities
from X-Ray Scattering, K. Ruedenberg and W. H. E. Schwarz, J.
Chem. Phys., 92, 4956-4969 (1990).
(143) The Potential Energy Surface of the Ground State of Carbon
Dioxide, S. S. Xantheas, S. T. Elbert and K. Ruedenberg, Chem.
Phys. Letters, 166, 39-42 (1990).
(144) An Intersection Seam between the Ground State of Ozone and
an Excited State of Like Symmetry, K. Ruedenberg, S. Xantheas,
S. T. Elbert, J. Chem. Phys., 93, 7519-7521 (1990).
(145) The Ring Opening of Cyclopropylidene to Allene: Global Features
of the Reaction Surface, P. Valtazanos, S. T. Elbert, S. Xantheas,
K. Ruedenberg, Theor. Chim. Acta, 78, 287-326 (1991).
(146) The Ring Opening of Cyclopropylidene to Allene and the Isomerization
of Allene: Ab-Initio Interpretation of the Electronic Rearrangements
in terms of Quasiatomic Orbitals, S. Xantheas, P. Valtazanos,
K. Ruedenberg, Theor. Chim. Acta, 78, 327-364 (1991).
(147) The Ring Opening of Cyclopropylidene to Allene: Key Features
of the Accurate Reaction Surface. P. Valtazanos, S. Xantheas,
S. T. Elbert, K. Ruedenberg, Theor. Chim. Acta, 78, 365-396 (1991).
(148) The Ring Opening of Substituted Cyclopropylidene to Substituted
Allene: The Effect of Steric and Longrange Electrostatic Interactions,
P. Valtazanos and K. Ruedenberg, Theor. Chim. Acta, 78, 397-416
(1991).
(149) Potential Energy Surfaces of Ozone. I, S. S. Xantheas, G.
J. Atchity, S. T. Elbert, K. Ruedenberg, J. Chem. Phys., 94, 8054-8069
(1991).
(150) Potential Energy Surfaces Near Intersections, G. J. Atchity,
S. S. Xantheas, K. Ruedenberg, J. Chem. Phys., 95, 1862-1876 (1991).
(151)
Efficient Use of Jacobi Rotations for Orbital Optimization and
Localization, R. C. Raffenetti, K. Ruedenberg, C. L. Janssen,
H. F. Schaefer, Theor. Chim. Acta, 86, 149-165 (1993).
(152) Gradient Extremals and Steepest Descent Lines on Potential
Energy Surfaces, J. Q. Sun and K. Ruedenberg, J. Chem. Phys, 98,
9707-9714 (1993).
(153) Strong Shifts in Diabatic Nondynamic Correlations Cause
Conical Intersection between Low-Lying Closed-Shell Adiabatic
Singlets of Like Symmetry in Ozone, G. J. Atchity and K. Ruedenberg.
J. Chem. Phys, 99, 3790-3798 (1993).
(154) A Quantum Chemical Determination of Diabatic States, K.
Ruedenberg and G. J. Atchity. J. Chem. Phys. 99, 3799-3803 (1993).
(155) Quadratic Steepest Descent on Potential Energy Surfaces.
I. Basic Formalism and Quantitative Assessment, J. Q. Sun and
K. Ruedenberg. J. Chem. Phys. 99, 5257-5268 (1993).
(156) Quadratic Steepest Descent on Potential Energy Surfaces.
II. Reaction Path Following without Analytic Hessians, J. Q. Sun
and K. Ruedenberg. J. Chem. Phys. 99, 5269-5275 (1993).
(157) Quadratic Steepest Descent on Potential Energy Surfaces.
III. Minima Seeking along Steepest Descent Lines, J. Q. Sun and
K. Ruedenberg. J. Chem. Phys. 99, 5276-5280 (1993).
(158) Historical Notes on Doctor Faustus, K. Ruedenberg, The Puppetry
Journal of the Puppeteers of America, 44, 8 (1993).
(159) Potential Energy Surfaces of Carbon Dioxide, S. S. Xantheas
and K. Ruedenberg. Intern. J. Quantum Chem., 49, 409-427 (1994).
(160) Gradient Fields of Potential Energy Surfaces, K. Ruedenberg
and J. Q. Sun. J. Chem. Phys. 100, 5836-5848 (1994).
(161) Quadratic Descent on Potential Energy Surfaces. IV. Adaptation
to Singular Hessians, K. Ruedenberg and J. Q. Sun. J. Chem. Phys.
100, 6101 (1994).
(162) Locating Transition States by Quadratic Image Gradient Descent
on Potential Energy Surfaces, J. Q. Sun and K. Ruedenberg. J.
Chem. Phys. 101, 2157-2167 (1994).
(163) A Simple Prediction of Approximate Transition States on
Potential Energy Surfaces, K. Ruedenberg and J. Q. Sun. J. Chem.
Phys. 101, 2168-2174 (1994).
(164) Rotation Matrices for Real Spherical Harmonics. Direct Determination
by Recursion, J. Ivanic and K. Ruedenberg, J. Phys. Chem. 100,
6342-6347 (1996).
(165) Global Potential Energy Surfaces of the Lowest Two 1A'
States of Ozone, G. J. Atchity and K. Ruedenberg. Theor. Chem.
Acc. 96, 176-194 (1997).
(166) The Global Intersection Seam between the Lowest Two 1A'
States of Ozone, G. J. Atchity and K. Ruedenberg. Theor. Chem.
Acc. 96, 195-204 (1997).
(167) Perimetric Scale-Shape Coordinates for Triatomic Molecules.
G. J. Atchity and K. Ruedenberg, Theor. Chem. Acc. 96, 205-211
(1997).
(168) Electron Densities on pp-AO Occupancies in p-Bonded Systems,
J. E. Niu, W. H. E. Schwarz, K. Ruedenberg, J. Mol. Struct. (Theochem)
389, 117-128 (1997)
(169) Determination of Diabatic States Through Enforcement of
Configurational Uniformity, K. Ruedenberg and G. J. Atchity. Theor.
Chem. Acc. 97, 47-58 (1997)
(170) Violation of the Weak Non-Crossing Rule between Totally
Symmetric Closed Shell States in the Valence-Isoelectronic Series
O3, S3, SO2, S2O,
G. J. Atchity, J. Ivanic, K. Ruedenberg, J. Chem.Phys., 107, 4307-4317
(1997).
(171) Robert S. Hansen, An Eulogy at the first R. S. Hansen Lecture,
K. Ruedenberg, Golden Alumni, Chemistry Department , Iowa State
University, March 1999.
(172) A Local Understanding of the Quantum Chemical Geometric
Phase Theorem for Potential Energy Surface Intersections, G. J.
Atchity and K. Ruedenberg, J. Chem. Phys., 110, 4208-4212 (1999)
(173) Orbital Transformations and Configurational Transformations
of Electronic Wave Functions, G. J.Atchity and Klaus Ruedenberg,
J. Chem. Phys.,111, 2910-2920 (1999)
(174) Rapid and Stable Determination of Rotation Matrices between
Spherical Harmonics by Direct Recursion, Cheol Ho Choi, Joseph
Ivanic, Mark S. Gordon, Klaus Ruedenberg, J. Chem. Phys., 111,
8825-8831 (1999)
(175)
A New Parallel Optimal-Parameter Fast Multipole Method, Cheol
Ho Choi, Klaus Ruedenberg, Mark S. Gordon, J. Computational Chem.,
22, 1484-1501 (2001)
(176) Oriented Non-spherical Atoms in
Crystals Deduced from X-Ray Scattering Data, L. L. Miller, R.
A. Jacobson, K. Ruedenberg, J. Niu, W. H. E. Schwarz, Helvetica
Chimica Acta, 84, 1907-1942 (2001)
(177) Identification of Deadwood in Configuration Spaces through
General Direct Configuration Interaction. Joseph Ivanic and Klaus
Ruedenberg, Theor. Chem. Accounts, 106, 339-351 (2001)
(178) Deadwood in Configuration Spaces. II. SD and SDTQ Spaces,
Joseph Ivanic and Klaus Ruedenberg, Theor. Chem. Accounts, 107,
220-228 (2002)
(179) Electron Pairs, Localized Orbitals and Electron Correlation,
Laimutis Bytautas and Klaus Ruedenberg, Molecular Physics, 100,
757-781 (2002)
(180) A MCSCF Method for Ground and Excited States Based on Full Optimizations of Successive Jacobi Rotations, Joseph Ivanic and Klaus Ruedenberg, J. Computational Chemistry 24, 1250-1262 (2003)
(181) Split-Localized Orbitals Can Yield Stronger Configuration Interaction Convergence than Natural Orbitals, L. Bytautas, J. Ivanic, K. Ruedenberg, J. Chem. Phys. 119, 8217 (2003)
(182) Molecule Intrinsic Minimal Basis Sets. I. Exact Resolution of Ab-Initio Optimized Molecular Orbitals in terms of Deformed Atomic Minimal-Basis Orbitals, W. C. Lu, C. Z. Wang, M. W. Schmidt, L. Bytautas, K. M. Ho, K. Ruedenberg, J. Chem. Phys. 120, 2629-2637 (2004)
(183) Molecule Intrinsic Minimal Basis Sets. II. Bonding Analyses for Si4H6 and Si2 to Si10, W. C. Lu, C. Z. Wang, M. W. Schmidt, L. Bytautas, K. M. Ho, K. Ruedenberg, J. Chem. Phys. 120, 2638-2651 (2004)
(184) Exact Representation of Electronic Structures in Crystals in Terms of Highly Localized Quasiatomic Minimal Basis Orbitals, W. C. Lu, C. Z. Wang, T. L. Chan, K. Ruedenberg, and K. M. Ho, Phys. Rev. B, 70, 04110(R) (2004)
(185) Correlation Energy Extrapolation Through Intrinsic Scaling. I. Laimutis Bytautas and Klaus Ruedenberg, J. Chem. Phys., 121, 10905 (2004)
(186) Correlation Energy Extrapolation Through Intrinsic Scaling. II. Laimutis Bytautas and Klaus Ruedenberg, J. Chem. Phys., 121, 10919 (2004)
(187) Correlation Energy Extrapolation Through Intrinsic Scaling. III. Compact Wavefunctions. Laimutis Bytautas and Klaus Ruedenberg, J. Chem. Phys., 121, 10852 (2004)
(188) Correlation Energy Extrapolation Through Intrinsic Scaling. IV. Accurate Binding Energies of the Homonuclear Diatomic Molecules Carbon, Nitrogen, Oxygen and Fluorine. Laimutis Bytautas and Klaus Ruedenberg, J. Chem. Phys., 122, 154110 (2005)
(189) Transferabiliy of the Slater-Koster Tight-Binding Scheme from a First-Principles Perspective. W. C. Lu, C. Z. Wang, K. Ruedenberg and K. M. Ho, Phys. Rev. B 72, 205123 (2005)
(190) Correlation Energy Extrapolation Through Intrinsic Scaling. V. Electronic Energy, Atomization Energy and Enthalpy of Formation of Water, L. Bytautas and K. Ruedenberg. J. Chem. Phys., 124, 174304 (2006)
(191) Scalable Correlated Electronic Structure Theory. Mark S. Gordon, Klaus Ruedenberg, Michael W. Schmidt, Laimis Bytautas, Timothy J. Dudley, Takeshi Nagata, Ryan Olson, Sergey Varganov, J. of Physics: Conference Series 46, 229-233 (2006).
(192) Why Does Electron Sharing Lead to Covalent Bonding? A Variational Analysis. Klaus Ruedenberg and Michael W. Schmidt. J. Comp. Chem., 28, 391-410 (2007).
(193) Toward a Physical Understanding of Electron-Sharing Two-Center Bonds. I. General Aspects. T. Bitter, K. Ruedenberg, W.H.E. Schwarz, J. Comp. Chem., 28, 411-422 (2007).
(194) Economical Description of Electron Correlation, L. Bytautas and K. Ruedenberg, in Advances in Electron Correlation Methodology (A. K. Wilson and K. A. Peterson Edtrs), ACS Symposium Series Volume 958, p. 103 (2007).
(195) Intrinsic Local Constituents of Molecular Electronic Wave Functions. I. Exact Representation of the Density Matrix in terms of Chemically Deformed and Oriented Atomic Minimal Basis Set orbitals. J. Ivanic, G. J. Atchity and K. Ruedenberg,Theor. Chem. Acc., 120, 281-294 (2008).
(196) Intrinsic Local Constituents of Molecular Electronic Wave Functions. II. Electronic Structure Analyses in terms of Intrinsic Oriented Quasi-Atomic Molecular Orbitals for the Molecules FOOH, H2BH2BH2, H2CO and the Isomerization HNO
NOH. J. Ivanic and K. Ruedenberg, Theor. Chem. Acc., 120, 295-305 (2008).
(197) Accurate Ab Initio Potential Energy Curve of F2. I. Non-Relativistic Full Valence CI Energies by the CEEIS Method. L. Bytautas, T. Nagata, M. S. Gordon, K. Ruedenberg, J. Chem. Phys. 127, 164317 (2007).
(198) Accurate Ab Initio Potential Energy Curve of F2. II. Core-Valence Correlations, Relativistic Contributions and Long-Range Interactions. L. Bytautas, N. Matsunaga, T. Nagata, M. S. Gordon, K. Ruedenberg, J. Chem. Phys. 127, 204301 (2007).
(199) Accurate Ab Initio Potential Energy Curve of F2. III. The Vibration Rotation Spectrum. L. Bytautas, N. Matsunaga, T. Nagata, M. S. Gordon, K. Ruedenberg, J. Chem. Phys. 127, 204313 (2007).
(200) Correlation Energy and Dispersion Interaction in the ab initio Potential Energy Curve of the Neon Dimer. L. Bytautas and K. Ruedenberg, J. Chem. Phys., 128, 214308 (2008).
(201) Accurate Ab Initio Potential Energy curve of F2. IV. Quadrupolar Repulsion, Dispersion Attraction and Spin-Orbit Repulsion at Long Ranges. L. Bytautas, K. Ruedenberg, to be submitted to J. Chem. Phys.
(202) Physical Understanding and Variational Reasoning. I. Covalent Bonding and Electron Sharing. K. Ruedenberg and M.W. Schmidt, to be submitted to J. Phys. Chem.
(203) A-Priori Elimination of Configurational Deadwood from Full Valence Spaces in Large Molecules. I. Quadruple Excitations, Laimutis Bytautas and Klaus Ruedenberg, to be submitted to J. Chem. Phys.
(204) A-Priori Elimination of Configurational Deadwood from Full Valence Spaces in Large Molecules. II. Quintuple and Sextuple Excitations, Laimutis Bytautas and Klaus Ruedenberg, to be submitted to J. Chem. Phys.
Chemical & Biological
Sciences, Ames Laboratory, Iowa State University
vjohnson@ameslab.gov
Last revised June 9, 2008